𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular Dynamics Study of Water Adsorption on TiO2 Nanoparticles

✍ Scribed by Koparde, V.N.; Cummings, P.T.


Book ID
115481762
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
568 KB
Volume
111
Category
Article
ISSN
1932-7447

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


First-principles molecular dynamics simu
✍ P.J.D. Lindan; N.M. Harrison; J.M. Holender; M.J. Gillan πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 564 KB

We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated s